Materials Data on TaNb(Cu3S4)2 by Materials Project
TaNb(Cu3S4)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent S2- atoms to form TaS4 tetrahedra that share edges with six CuS4 tetrahedra. All Ta–S bond lengths are 2.31 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share edges with six CuS4 tetrahedra. All Nb–S bond lengths are 2.32 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra, an edgeedge with one TaS4 tetrahedra, and an edgeedge with one NbS4 tetrahedra. All Cu–S bond lengths are 2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. All Cu–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ta5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing STaCu3 tetrahedra. In the second S2- site, S2- is bonded to one Nb5+ and three Cu1+ atoms to form distorted SNbCu3 tetrahedra that share corners with six STaCu3 tetrahedra and edges with three equivalent SNbCu3 tetrahedra.